3 papers
q-bio.BM2024
Accelerated Hydration Site Localization and Thermodynamic Profiling
Florian B. Hinz, Matthew R. Masters, Julia N. Kieu +2
Water plays a fundamental role in the structure and function of proteins and other biomolecules. The thermodynamic profile of water molecules surrounding a protein are critical for…
q-bio.BM2023
Improving Protein-peptide Interface Predictions in the Low Data Regime
Justin Diamond, Markus Lill
We propose a novel approach for predicting protein-peptide interactions using a bi-modal transformer architecture that learns an inter-facial joint distribution of residual contact…
physics.chem-ph2023
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation
Soo Jung Lee, Amr H. Mahmoud, Markus A. Lill
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free en…